1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene

C8H12Cl2S — CID 90967946

IUPAC1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene
SMILESClCC=CCSCC=CCCl
InChIInChI=1S/C8H12Cl2S/c9-5-1-3-7-11-8-4-2-6-10/h1-4H,5-8H2
InChIKeyBHSXBYLOHHLCEG-UHFFFAOYSA-N
MW211.16 g/mol
LogP3.31
Rot. Bonds6

About 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene

1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene (PubChem CID 90967946) has the molecular formula C8H12Cl2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene.

Molecular Properties

Compound Name1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene
PubChem CID90967946
Molecular FormulaC8H12Cl2S
Molecular Weight211.16 g/mol
Exact Mass210.00
IUPAC Name1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene
SMILESClCC=CCSCC=CCCl
InChIInChI=1S/C8H12Cl2S/c9-5-1-3-7-11-8-4-2-6-10/h1-4H,5-8H2
InChIKeyBHSXBYLOHHLCEG-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sulfide, allyl 2-chloroethyl
CID 87944
Chloropropenyl sulfide
CID 126722717
2,5-Dichloro-2,5-dihydrothiophene
CID 25021520
1-Chloro-3-[(3-chloroprop-2-EN-1-YL)sulfanyl]prop-1-ene
CID 71356509
3-Chloro-1-[(3-chlorobut-2-en-1-yl)sulfanyl]but-2-ene
CID 71441468
2-Chloro-3-(1-chloroprop-1-en-3-ylsulfanyl)-prop-1-ene
CID 129747376
1,10-Dichloro-4,7-dithiadeca-1,9-diene
CID 129750210
(Z)-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene
CID 134893894
1,3-Bis[(3-chloroallyl)sulfanyl]propane
CID 156598313
(E)-3-chloro-1-prop-2-enylsulfanylprop-1-ene
CID 13509608
(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene
CID 64681261
(E)-1-chloro-1-methylsulfanylbut-2-ene
CID 20449529

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene?
The IUPAC name of 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene (CID 90967946) is 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene.
What is the SMILES notation for 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene?
The canonical SMILES for 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene is ClCC=CCSCC=CCCl.
What is the InChIKey of 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene?
The InChIKey is BHSXBYLOHHLCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2S/c9-5-1-3-7-11-8-4-2-6-10/h1-4H,5-8H2.
What are the key properties of 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene?
1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene has a molecular weight of 211.16 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene is sourced from PubChem (CID 90967946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).